2-[3-(2,4-dimethylphenyl)propanoyl-methylamino]propanoic acid

C15H21NO3 — CID 119209194

IUPAC2-[3-(2,4-dimethylphenyl)propanoyl-methylamino]propanoic acid
SMILESCc1ccc(CCC(=O)N(C)C(C)C(=O)O)c(C)c1
InChIInChI=1S/C15H21NO3/c1-10-5-6-13(11(2)9-10)7-8-14(17)16(4)12(3)15(18)19/h5-6,9,12H,7-8H2,1-4H3,(H,18,19)
InChIKeyFMWQHPRFNHVKOH-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.17
Rot. Bonds5

About 2-[3-(2,4-dimethylphenyl)propanoyl-methylamino]propanoic acid

2-[3-(2,4-dimethylphenyl)propanoyl-methylamino]propanoic acid (PubChem CID 119209194) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[3-(2,4-dimethylphenyl)propanoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[3-(2,4-dimethylphenyl)propanoyl-methylamino]propanoic acid
PubChem CID119209194
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-[3-(2,4-dimethylphenyl)propanoyl-methylamino]propanoic acid
SMILESCc1ccc(CCC(=O)N(C)C(C)C(=O)O)c(C)c1
InChIInChI=1S/C15H21NO3/c1-10-5-6-13(11(2)9-10)7-8-14(17)16(4)12(3)15(18)19/h5-6,9,12H,7-8H2,1-4H3,(H,18,19)
InChIKeyFMWQHPRFNHVKOH-UHFFFAOYSA-N
XLogP2.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-[3-(2,4-dimethylphenyl)propanoyl-methylamino]-2-methylpropanoic acid
CID 97324500
3-(2,4-dimethylphenyl)propanoic acid
CID 3870217
3-(2,4-dimethylphenyl)-N-(3-hydroxybutyl)-N-methylpropanamide
CID 111695476
2-[methyl(3-phenylpropanoyl)amino]propanoic acid
CID 62626349
N-(3-amino-2-methylpropyl)-3-(2,4-dimethylphenyl)-N-methylpropanamide
CID 115272486
3-(2,4-dimethylphenyl)-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]propanamide
CID 51292168
4-(2,4-dimethylphenyl)-2-oxobutanoic acid
CID 57302764
2-[methyl-[2-(3-methylphenyl)acetyl]amino]propanoic acid
CID 62626750
6-(2,4-dimethylphenyl)-2-methylhexan-3-one
CID 83928031
(2R)-2-(N,2,4-trimethylanilino)propanoic acid
CID 124508497
N,N-bis(cyanomethyl)-3-(2,4-dimethylphenyl)propanamide
CID 52832632
(2R)-3-(2,4-dimethylphenyl)-2-methylpropanoic acid
CID 96752041

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-dimethylphenyl)propanoyl-methylamino]propanoic acid?
The IUPAC name of 2-[3-(2,4-dimethylphenyl)propanoyl-methylamino]propanoic acid (CID 119209194) is 2-[3-(2,4-dimethylphenyl)propanoyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[3-(2,4-dimethylphenyl)propanoyl-methylamino]propanoic acid?
The canonical SMILES for 2-[3-(2,4-dimethylphenyl)propanoyl-methylamino]propanoic acid is Cc1ccc(CCC(=O)N(C)C(C)C(=O)O)c(C)c1.
What is the InChIKey of 2-[3-(2,4-dimethylphenyl)propanoyl-methylamino]propanoic acid?
The InChIKey is FMWQHPRFNHVKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-10-5-6-13(11(2)9-10)7-8-14(17)16(4)12(3)15(18)19/h5-6,9,12H,7-8H2,1-4H3,(H,18,19).
What are the key properties of 2-[3-(2,4-dimethylphenyl)propanoyl-methylamino]propanoic acid?
2-[3-(2,4-dimethylphenyl)propanoyl-methylamino]propanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-dimethylphenyl)propanoyl-methylamino]propanoic acid is sourced from PubChem (CID 119209194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).